2-[4-[4-(3-chloropropanoyl)piperazin-1-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione

C19H21ClN4O6 — CID 108569655

IUPAC2-[4-[4-(3-chloropropanoyl)piperazin-1-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione
SMILESO=C(CCCl)N1CCN(C(=O)CCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1
InChIInChI=1S/C19H21ClN4O6/c20-6-5-17(26)22-10-8-21(9-11-22)16(25)2-1-7-23-18(27)14-4-3-13(24(29)30)12-15(14)19(23)28/h3-4,12H,1-2,5-11H2
InChIKeyQPVSIVPVYVQWKO-UHFFFAOYSA-N
MW436.85 g/mol
LogP1.27
Rot. Bonds7

About 2-[4-[4-(3-chloropropanoyl)piperazin-1-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione

2-[4-[4-(3-chloropropanoyl)piperazin-1-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione (PubChem CID 108569655) has the molecular formula C19H21ClN4O6 and a molecular weight of 436.85 g/mol. Its IUPAC name is 2-[4-[4-(3-chloropropanoyl)piperazin-1-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(3-chloropropanoyl)piperazin-1-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione
PubChem CID108569655
Molecular FormulaC19H21ClN4O6
Molecular Weight436.85 g/mol
Exact Mass436.11
IUPAC Name2-[4-[4-(3-chloropropanoyl)piperazin-1-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione
SMILESO=C(CCCl)N1CCN(C(=O)CCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1
InChIInChI=1S/C19H21ClN4O6/c20-6-5-17(26)22-10-8-21(9-11-22)16(25)2-1-7-23-18(27)14-4-3-13(24(29)30)12-15(14)19(23)28/h3-4,12H,1-2,5-11H2
InChIKeyQPVSIVPVYVQWKO-UHFFFAOYSA-N
XLogP1.27
TPSA121.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.85
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-butanoylpiperazin-1-yl)-4-oxobutyl]-5-nitroisoindole-1,3-dione
CID 108569651
5-nitro-2-[4-oxo-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione
CID 108932514
prop-2-enyl 4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
CID 108569661
N-[2-(3-chloropropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 108574091
methyl 1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidine-3-carboxylate
CID 108731339
sodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940938
6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid
CID 3089465
potassium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940918
N-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3318291
5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
CID 2706931
2-[2-[4-(2-chloropropanoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 108569648
2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-chloropropanoyl)piperazin-1-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(3-chloropropanoyl)piperazin-1-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione (CID 108569655) is 2-[4-[4-(3-chloropropanoyl)piperazin-1-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(3-chloropropanoyl)piperazin-1-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(3-chloropropanoyl)piperazin-1-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione is O=C(CCCl)N1CCN(C(=O)CCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1.
What is the InChIKey of 2-[4-[4-(3-chloropropanoyl)piperazin-1-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione?
The InChIKey is QPVSIVPVYVQWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O6/c20-6-5-17(26)22-10-8-21(9-11-22)16(25)2-1-7-23-18(27)14-4-3-13(24(29)30)12-15(14)19(23)28/h3-4,12H,1-2,5-11H2.
What are the key properties of 2-[4-[4-(3-chloropropanoyl)piperazin-1-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione?
2-[4-[4-(3-chloropropanoyl)piperazin-1-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione has a molecular weight of 436.85 g/mol, XLogP of 1.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-chloropropanoyl)piperazin-1-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 108569655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).